Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

The
modular nature of metal–organic frameworks (MOFs) leads
to a very large number of possible structures. High-throughput computational
screening has led to a rapid increase in property data that has enabled
several potential applications for MOFs, including gas storage, separations,
catalysis, and other fields. Despite their rich chemistry, MOFs are
typically named using an ad hoc approach, which can impede their searchability
and the discovery of broad insights. In this article, we develop two
systematic MOF identifiers, coined MOFid and MOFkey, and algorithms
for deconstructing MOFs into their building blocks and underlying
topological network. We review existing cheminformatics formats for
small molecules and address the challenges of adapting them to periodic
crystal structures. Our algorithms are distributed as open-source
software, and we apply them here to extract insights from several
MOF databases. Through the process of designing MOFid and MOFkey,
we provide a perspective on opportunities for the community to facilitate
data reuse, improve searchability, and rapidly apply cheminformatics
analyses.